Structure of PDB 4mio Chain D Binding Site BS02

Receptor Information
>4mio Chain D (length=339) Species: 543734 (Lacticaseibacillus casei BL23) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVVKVGVIGTGAMGRAHIDRLTNVLTGAEVVAVTDIDHEAAEAAVRDFHL
NAKVYPDDTSLLQDPDIDAVFVVSFGGAHEATVLKALDTDKFIFTEKPLA
TTLEGAKRIVDKELTKSKKVIQVGFMRRYDQGIRALKEKLDTGIIGAPLV
VRASHINPNVASNYSNEMAITDTLIHEIDEMHWLLDDEYTSIQITYPRQS
AEVRNEGLHDPQLATLTTKKGTVIQVLVHVTAQYGYEVKLEVIGETGELQ
LPNYGLGPILRSNANQQTAVEMSWINRFIQAYNTEVQEFIDEVAKSEPPV
GPSAWDGYIAAITAAAANRSQKDQETVLINVAGTPTFYQ
Ligand information
Ligand IDINS
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKeyCDAISMWEOUEBRE-GPIVLXJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O6
Name1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
MYO-INOSITOL
ChEMBLCHEMBL1222251
DrugBankDB13178
ZINCZINC000100018867
PDB chain4mio Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mio Crystal Structure of myo-inositol dehydrogenase from Lactobacillus casei in complex with NAD(H) and myo-inositol
Resolution1.5 Å
Binding residue
(original residue number in PDB)		K97 H155 N157 D172 T173 H176 Y236
Binding residue
(residue number reindexed from 1)		K97 H155 N157 D172 T173 H176 Y236
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K97
Catalytic site (residue number reindexed from 1) K97
Enzyme Commision number 1.1.1.18: inositol 2-dehydrogenase.
1.1.1.369: D-chiro-inositol 1-dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0050112 inositol 2-dehydrogenase (NAD+) activity
Biological Process
GO:0019310 inositol catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mio, PDBe:4mio, PDBj:4mio
PDBsum4mio
PubMed
UniProtA0A0J9X1Y2

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